The band structures for the six lightest group-I and -II oxides were measured and calculated. These band structures were measured by using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. These measurement were compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using Hartee-Fock (HF) and density functional (DFT) method. It was shown that the calculated O 2p bandwidths and O 2p-2s band gaps generally scale linearly with the inverse of the oxygen-oxygen separation squared, but consistently showed an anomaly at Li2O.

dc.language

eng

dc.relation.hasversion

Accepted manuscript version

en_US

dc.relation.isbasedon

10.1063/1.1738635

dc.rights

The following article has been submitted to/accepted by Journal Of Chemical Physics. After it is published, it will be found at http://dx.doi.org/10.1063/1.1738635

en_US

dc.subject

Chemical Physics

dc.subject

Chemical Physics

dc.title

Trends in the band structures of the group-I and -II oxides

dc.type

Journal Article

dc.parent

Journal of Chemical Physics

dc.journal.volume

22

dc.journal.volume

120

dc.journal.number

22

en_US

dc.publocation

Melville, USA

en_US

dc.publocation

Geelong, Australia

dc.identifier.startpage

10799

en_US

dc.identifier.endpage

10806

en_US

dc.cauo.name

INT

en_US

dc.conference

Verified OK

en_US

dc.conference

Society of Architectural Historians, Australia and New Zealand Annual Conference